About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one (PubChem CID 158167282) has the molecular formula C123H110F22N16O8S2
and a molecular weight of 2422.43 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one.
Frequently Asked Questions
What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one (CID 158167282) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one is C=C(N)c1cc(-c2ccc(C#CC3(O)CCOCC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4CCCCN4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CCN4CCOCC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.
What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one?
The InChIKey is FWZRKPPNFVOHFO-QMARTQLNSA-N. The full InChI is InChI=1S/C42H39F7N6O3S.C42H39F7N6O2S.C39H32F8N4O3/c1-53-38-31(7-4-8-32(38)35(51-53)23-59(2,3)57)30-10-9-28(6-5-11-54-12-14-58-15-13-54)50-37(30)25(16-24-17-26(43)20-27(44)18-24)19-29(56)22-55-40-36(39(52-55)42(47,48)49)33-21-34(33)41(40,45)46;1-54-38-31(8-6-9-32(38)35(52-54)22-58(2,3)57)30-13-12-28(11-10-27-7-4-5-14-50-27)51-37(30)24(15-23-16-25(43)19-26(44)17-23)18-29(56)21-55-40-36(39(53-55)42(47,48)49)33-20-34(33)41(40,45)46;1-20(48)29-16-22(2-5-32(29)42)28-4-3-26(6-7-37(53)8-10-54-11-9-37)49-34(28)23(12-21-13-24(40)17-25(41)14-21)15-27(52)19-51-36-33(35(50-51)39(45,46)47)30-18-31(30)38(36,43)44/h4,7-10,17-18,20,25,33-34H,2,11-16,19,21-23H2,1,3H3;6,8-9,12-13,16-17,19,24,27,33-34,50H,2,4-5,7,14-15,18,20-22H2,1,3H3;2-5,13-14,16-17,23,30-31,53H,1,8-12,15,18-19,48H2/t25-,33+,34-,59?;24-,27?,33+,34-,58?;23-,30+,31-/m111/s1.
What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one?
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one has a molecular weight of 2422.43 g/mol, XLogP of 21.91, 30 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(3-morpholin-4-ylprop-1-ynyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-2-ylethynyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 158167282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).